Molecule

ID:5221

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₂O₁₂
Molecular Mass
436.36796
Exact Mass
436.13292422
Charge
0
InChI
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15-,16+
InChIKey
HAVIIPIIAVTNFO-YBHVHWSKSA-N
Canonic Smiles
O=C(O[C@@H]1CO[C@](OC1)(C)C(=O)O)NCCNC(=O)O[C@@H]1CO[C@@](OC1)(C)C(=O)O
Isomeric Smiles
OC(=O)[C@@]1(OC[C@@H](CO1)OC(=O)NCCNC(=O)O[C@H]1CO[C@](OC1)(C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.623072
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-5.3074307
LogD (pH = 7.4)
-7.210854
Log P
-0.2449799
Molar Refractivity
91.5682
Polarizability
36.99225
Polar Surface Area
188.18
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.87
LOG S
-1.94
Solubility (Water)
5.02e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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